CAS
93840-59-6 Purity
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93840-59-6 Purity
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6-Methylheptyl 4-(chloro-2-methylphenoxy)butyrate
CAS
93840-66-5
Catalog Number
ACM93840665
Category
Other Products
Molecular Weight
340.884760 [g/mol]
Molecular Formula
C19H29ClO3
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Specification
Synonyms
EINECS 298-931-2, CID3022573, 6-Methylheptyl 4-(chloro-2-methylphenoxy)butyrate, 93840-66-5
IUPAC Name
6-methylheptyl 4-(3-chloro-2-methylphenoxy)butanoate
SMILES
CC1=C(C=CC=C1Cl)OCCCC(=O)OCCCCCC(C)C
InChI Key
LOZWYDXWEXXLRO-UHFFFAOYSA-N
Boiling Point
431.5ºC at 760mmHg
Flash Point
142.5ºC
Density
1.042g/cm³
EC Number
298-931-2
Exact Mass
340.18100
H-Bond Acceptor
3
H-Bond Donor
0
What is the molecular formula of 6-Methylheptyl 4-(chloro-2-methylphenoxy)butyrate?
The molecular formula is C19H29ClO3.
When was 6-Methylheptyl 4-(chloro-2-methylphenoxy)butyrate first created?
It was first created on August 8, 2005.
What is the computed IUPAC name of 6-Methylheptyl 4-(chloro-2-methylphenoxy)butyrate?
The computed IUPAC name is 6-methylheptyl 4-(3-chloro-2-methylphenoxy)butanoate.
What is the Canonical SMILES of 6-Methylheptyl 4-(chloro-2-methylphenoxy)butyrate?
The Canonical SMILES is CC1=C(C=CC=C1Cl)OCCCC(=O)OCCCCCC(C)C.
What is the molecular weight of 6-Methylheptyl 4-(chloro-2-methylphenoxy)butyrate?
The molecular weight is 340.9 g/mol.
What is the InChIKey of 6-Methylheptyl 4-(chloro-2-methylphenoxy)butyrate?
The InChIKey is LOZWYDXWEXXLRO-UHFFFAOYSA-N.
How many hydrogen bond donor counts does 6-Methylheptyl 4-(chloro-2-methylphenoxy)butyrate have?
It has 0 hydrogen bond donor count.
How many rotatable bond counts does 6-Methylheptyl 4-(chloro-2-methylphenoxy)butyrate have?
It has 12 rotatable bond counts.
What is the topological polar surface area of 6-Methylheptyl 4-(chloro-2-methylphenoxy)butyrate?
The topological polar surface area is 35.5 A^2.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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